N-[(2S)-1-[[(2R)-1-(4-methoxyanilino)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide

C24H33N3O3 — CID 23648359

IUPACN-[(2S)-1-[[(2R)-1-(4-methoxyanilino)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C24H33N3O3/c1-16(2)13-22(27-23(28)19-8-6-7-17(3)14-19)24(29)26-18(4)15-25-20-9-11-21(30-5)12-10-20/h6-12,14,16,18,22,25H,13,15H2,1-5H3,(H,26,29)(H,27,28)/t18-,22+/m1/s1
InChIKeyAGKAVQUKOATYJW-GCJKJVERSA-N
MW411.55 g/mol
LogP3.76
Rot. Bonds10

About N-[(2S)-1-[[(2R)-1-(4-methoxyanilino)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide

N-[(2S)-1-[[(2R)-1-(4-methoxyanilino)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide (PubChem CID 23648359) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-1-(4-methoxyanilino)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-1-(4-methoxyanilino)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
PubChem CID23648359
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC NameN-[(2S)-1-[[(2R)-1-(4-methoxyanilino)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C24H33N3O3/c1-16(2)13-22(27-23(28)19-8-6-7-17(3)14-19)24(29)26-18(4)15-25-20-9-11-21(30-5)12-10-20/h6-12,14,16,18,22,25H,13,15H2,1-5H3,(H,26,29)(H,27,28)/t18-,22+/m1/s1
InChIKeyAGKAVQUKOATYJW-GCJKJVERSA-N
XLogP3.76
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-1-(4-methoxyanilino)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[[(2R)-1-(4-methoxyanilino)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide (CID 23648359) is N-[(2S)-1-[[(2R)-1-(4-methoxyanilino)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[[(2R)-1-(4-methoxyanilino)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[[(2R)-1-(4-methoxyanilino)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide is COc1ccc(NC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(2S)-1-[[(2R)-1-(4-methoxyanilino)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
The InChIKey is AGKAVQUKOATYJW-GCJKJVERSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-16(2)13-22(27-23(28)19-8-6-7-17(3)14-19)24(29)26-18(4)15-25-20-9-11-21(30-5)12-10-20/h6-12,14,16,18,22,25H,13,15H2,1-5H3,(H,26,29)(H,27,28)/t18-,22+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2R)-1-(4-methoxyanilino)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[[(2R)-1-(4-methoxyanilino)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide has a molecular weight of 411.55 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R)-1-(4-methoxyanilino)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).